5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide

C17H20N4O4 — CID 166397511

IUPAC5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@@H](CNC(=O)c1ccc[n+]([O-])c1)NC(=O)c1ccc(O)cn1
InChIInChI=1S/C17H20N4O4/c1-11(2)15(20-17(24)14-6-5-13(22)8-18-14)9-19-16(23)12-4-3-7-21(25)10-12/h3-8,10-11,15,22H,9H2,1-2H3,(H,19,23)(H,20,24)/t15-/m1/s1
InChIKeyXMAQWKHQTBZFBN-OAHLLOKOSA-N
MW344.37 g/mol
LogP0.61
Rot. Bonds6

About 5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide

5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide (PubChem CID 166397511) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide
PubChem CID166397511
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@@H](CNC(=O)c1ccc[n+]([O-])c1)NC(=O)c1ccc(O)cn1
InChIInChI=1S/C17H20N4O4/c1-11(2)15(20-17(24)14-6-5-13(22)8-18-14)9-19-16(23)12-4-3-7-21(25)10-12/h3-8,10-11,15,22H,9H2,1-2H3,(H,19,23)(H,20,24)/t15-/m1/s1
InChIKeyXMAQWKHQTBZFBN-OAHLLOKOSA-N
XLogP0.61
TPSA118.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 166397509
N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 111485416
N-[(2R)-3-(dimethylamino)-2-hydroxypropyl]-5-hydroxypyridine-2-carboxamide
CID 125438798
N-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 94654315
5-chloro-N-(1-hydroxy-4-methylpentan-3-yl)pyridine-2-carboxamide
CID 103782372
5-[(2-methoxy-3-methylbutyl)carbamoyl]pyridine-2-carboxylic acid
CID 119139765
5-hydroxy-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyridine-2-carboxamide
CID 99974698
5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 90648293
5-hydroxy-N-[1-(1-methylpyrazol-4-yl)ethyl]pyridine-2-carboxamide
CID 86285442
N-(2-ethoxyphenyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 47097031
N-(1-chloro-4-methylpentan-3-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 106354916
5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685110

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide?
The IUPAC name of 5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide (CID 166397511) is 5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide is CC(C)[C@@H](CNC(=O)c1ccc[n+]([O-])c1)NC(=O)c1ccc(O)cn1.
What is the InChIKey of 5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide?
The InChIKey is XMAQWKHQTBZFBN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-11(2)15(20-17(24)14-6-5-13(22)8-18-14)9-19-16(23)12-4-3-7-21(25)10-12/h3-8,10-11,15,22H,9H2,1-2H3,(H,19,23)(H,20,24)/t15-/m1/s1.
What are the key properties of 5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide?
5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 166397511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).